Ab-initio calculations of small hydrides including electron correlation

被引：17

作者：

Jungen, M. ^{[1
]}

机构：

[1] Univ Gottingen, Lehrstuhl Theoret Chem, Gottingen, Germany

来源：

CHEMICAL PHYSICS LETTERS | 1970年 / 5卷 / 04期

关键词：

D O I：

10.1016/0009-2614(70)85015-1

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

With an IEPA-method ("Independent Electron Pair Approximation") we estimate the total energy of BH2+ ( E approximate to-25.605 au) and its B-H equilibrium distance ( re approximate to 2.22 au). In addition, for each of the three normal modes we calculate five points of the potential surface. Analytical expressions are given for the potential curves in the vicinity of the equilibrium configuration. Furthermore vibration frequencies, force constants, and the reaction energy for BH3 -> BH2+ + H- are calculated.

引用

页码：241 / 242

页数：2

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